481-39-0

5-Hydroxy-1,4-naphthalenedione(481-39-0) MS

Product Name5-Hydroxy-1,4-naphthalenedione

CAS 481-39-0

Molecular FormulaC10H6O3

Molecular Weight174.15

InChIInChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

InChIKey KQPYUDDGWXQXHS-UHFFFAOYSA-N

SmilesC1(=O)C2=C(C(O)=CC=C2)C(=O)C=C1

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5-Hydroxy-1,4-naphthalenedione(481-39-0) MS
Mass

MS-NW-2067          
5-hydroxy-1,4-naphthoquinone
C10H6O3             (Mass of molecular ion:    174)

   Source Temperature: 170 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      17.0       1.3
      18.0       5.8
      26.0       3.8
      27.0       1.2
      28.0       2.9
      29.0       1.2
      37.0       4.1
      38.0       5.0
      39.0       6.5
      45.0       2.2
      46.0       1.7
      49.0       1.1
      50.0       2.5
      51.0       2.1
      53.0       6.5
      54.0       2.0
      59.0       2.7
      60.0       1.0
      61.0       3.9
      62.0       7.8
      63.0      20.9
      64.0      14.0
      65.0       2.5
      66.0       2.5
      73.0       1.6
      74.0       3.2
      75.0       1.9
      76.0       1.0
      77.0       1.0
      87.0       1.4
      89.0      12.1
      90.0      10.8
      91.0       4.4
      92.0      28.2
      93.0       2.0
     104.0       1.7
     105.0       1.0
     117.0       1.3
     118.0      50.9
     119.0       5.7
     120.0      28.1
     121.0       2.3
     130.0       1.3
     145.0       3.3
     146.0      18.6
     147.0       1.8
     173.0      19.7
     174.0     100.0
     175.0      12.0
     176.0       1.4

parameter in CDCl3

90 MHz in CDCl3

5-Hydroxy-1,4-naphthalenedione(481-39-0) MS

¹H NMR	300 MHz
C₁₀ H₆ O₃	5 mol% in CDCl₃
5-hydroxy-1,4-naphthoquinone

    Parameter     ppm  Hz

      D(A)         7.579
      D(B)         7.601
      D(C)         7.243
      D(D)        11.834
       J(A,B)          7.56
       J(A,C)          1.19
       J(A,D)          0.0
       J(B,C)          8.44
       J(B,D)          0.37
       J(C,D)          0.0
     
      D(E)         6.917
     
     CRECELY,K.M. ET AL. J.MAGN.RESON. 1, 633 (1969)

     Hz     ppm     Int.

   3550.23  11.834    430
   2289.70   7.632     40
   2282.14   7.607    165
   2276.87   7.590    209
   2274.94   7.583    307
   2274.44   7.581    321
   2269.35   7.564     56
   2266.83   7.556     11
   2183.27   7.278     11
   2177.54   7.258    140
   2175.06   7.250    122
   2170.43   7.235    113
   2167.96   7.227    117
   2075.09   6.917   1000

5-Hydroxy-1,4-naphthalenedione(481-39-0) MS

¹H NMR	89.56 MHz
C₁₀ H₆ O₃	0.013 g : 0.5 ml CDCl₃
5-hydroxy-1,4-naphthoquinone

    Assign.     Shift(ppm)

      A            11.89
      B             7.64
      C             7.60
      D             7.283
      E             6.950
     
     B AND C WERE CONFIRMED BY LAOCN PROGRAM.
     PEAK AT 7.26PPM INCLUDES CHCL3.

     Hz     ppm     Int.

   1065.12  11.893    393
    686.93   7.671    131
    685.05   7.650    188
    681.20   7.607    437
    678.55   7.577     24
    677.61   7.566     46
    660.35   7.374     34
    656.68   7.333    152
    652.66   7.288     89
    646.94   7.224     87
    622.50   6.951   1000

in CDCl3